Molecular Simulation Studies on the Thermophysical Properties of the Refrigerant Blend R-445A

Abstract

The ternary mixture of CO2, the tetrafluoroethane R-134a, and the trans-1,3,3,3-tetrafluoro-1-propene (R-1234ze(E)) has recently been proposed as refrigerant blend R-445A for mobile air conditioning (MAC) systems. However, the lack of experimental data for the thermophysical properties of this refrigerant blend hampers studies on its performance in MAC systems or other potential technical applications. In our earlier work [Raabe, G.; Maginn, E. J., J. Phys. Chem. B 2010, 114, 10133–10142; Raabe, G. J. Phys. Chem. B. 2012, 116, 5744–5751], we have introduced a force field model for different fluoropropenes. In this work, we employ the molecular model for Gibbs ensemble simulation studies on the vapor–liquid equilibrium (VLE) properties of the ternary refrigerant blend R-445A in the temperature range from T = (260 to 330) K. In addition, we present predictions from molecular dynamics simulations for the densities and viscosities of the mixture in the liquid phase at temperatures from T = (270 to 315) K and pressures up to 1.6 MPa. All simulation results are compared to calculations by REFPROP 9.1 Agreement between simulation and correlation is in general good, which attests the predictive capability of the molecular simulation studies.